Theoretical investigation of stable structures of Ge6 clusters with various negative charges

Hideki Kikuchi, Masae Takahashi, Yoshiyuki Kawazoe

研究成果: Article査読

2 被引用数 (Scopus)

抄録

Nine isomers of Ge6, Ge62-, Ge 64-, and Ge66- have been searched for by the MP2/6-31+G(d), B3LYP/6-311+G(d), and B3LYP/LANL2DZ electronic structure calculations. Totally 16 isomers are found: six Ge6, three Ge62-, five Ge64-, and two Ge 66-. We discovered that the predicted stable shapes of Ge62-, Ge64-, and Ge 66- are octahedral, pentagonal pyramidal, and hexagonal, respectively, which agrees well with the Wade rule. It is concluded that the electron counting rule governs the structural preference in Ge anion clusters as well as in Si anion clusters.

本文言語English
ページ(範囲)2624-2628
ページ数5
ジャーナルMaterials Transactions
47
11
DOI
出版ステータスPublished - 2006 11

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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